2-methyl-N-[2-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

C30H26F6N6O3 — CID 44525074

IUPAC2-methyl-N-[2-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1nccc1C(=O)NCCNCc1ccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H25F3N6O.C2HF3O2/c1-37-25(12-13-34-37)27(38)33-15-14-32-17-18-2-4-19(5-3-18)20-6-8-21(9-7-20)26-35-23-11-10-22(28(29,30)31)16-24(23)36-26;3-2(4,5)1(6)7/h2-13,16,32H,14-15,17H2,1H3,(H,33,38)(H,35,36);(H,6,7)
InChIKeyGJEDCKAURKHEMM-UHFFFAOYSA-N
MW632.57 g/mol
LogP5.80
Rot. Bonds8

About 2-methyl-N-[2-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

2-methyl-N-[2-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44525074) has the molecular formula C30H26F6N6O3 and a molecular weight of 632.57 g/mol. Its IUPAC name is 2-methyl-N-[2-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-N-[2-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44525074
Molecular FormulaC30H26F6N6O3
Molecular Weight632.57 g/mol
Exact Mass632.20
IUPAC Name2-methyl-N-[2-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1nccc1C(=O)NCCNCc1ccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H25F3N6O.C2HF3O2/c1-37-25(12-13-34-37)27(38)33-15-14-32-17-18-2-4-19(5-3-18)20-6-8-21(9-7-20)26-35-23-11-10-22(28(29,30)31)16-24(23)36-26;3-2(4,5)1(6)7/h2-13,16,32H,14-15,17H2,1H3,(H,33,38)(H,35,36);(H,6,7)
InChIKeyGJEDCKAURKHEMM-UHFFFAOYSA-N
XLogP5.80
TPSA124.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.57
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-N-[2-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44525074) is 2-methyl-N-[2-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-N-[2-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-N-[2-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is Cn1nccc1C(=O)NCCNCc1ccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-N-[2-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GJEDCKAURKHEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O.C2HF3O2/c1-37-25(12-13-34-37)27(38)33-15-14-32-17-18-2-4-19(5-3-18)20-6-8-21(9-7-20)26-35-23-11-10-22(28(29,30)31)16-24(23)36-26;3-2(4,5)1(6)7/h2-13,16,32H,14-15,17H2,1H3,(H,33,38)(H,35,36);(H,6,7).
What are the key properties of 2-methyl-N-[2-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
2-methyl-N-[2-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 632.57 g/mol, XLogP of 5.80, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).